ID: ALA2289321
Chembl Id: CHEMBL2289321
PubChem CID: 19089404
Max Phase: Preclinical
Molecular Formula: C15H14N2O5S
Molecular Weight: 334.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1
Standard InChI: InChI=1S/C15H14N2O5S/c1-8(18)9-5-4-6-10(13(9)14(19)20)23-15-16-11(21-2)7-12(17-15)22-3/h4-7H,1-3H3,(H,19,20)
Standard InChI Key: NEJZCVTYWKTMRI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.35 | Molecular Weight (Monoisotopic): 334.0623 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.61 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 1.54 | CX LogP: 2.85 | CX LogD: -0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.73 |
| 1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T. (1996) Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids, 21 (3): [10.1584/jpestics.21.293] |
Source(1):
